2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid

C12H12F3NO3 — CID 65101524

IUPAC2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H12F3NO3/c1-3-9(12(18)19)16(2)11(17)10-7(14)4-6(13)5-8(10)15/h4-5,9H,3H2,1-2H3,(H,18,19)
InChIKeyLNAZFMZBCOQHAE-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.04
Rot. Bonds4

About 2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid

2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid (PubChem CID 65101524) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid
PubChem CID65101524
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H12F3NO3/c1-3-9(12(18)19)16(2)11(17)10-7(14)4-6(13)5-8(10)15/h4-5,9H,3H2,1-2H3,(H,18,19)
InChIKeyLNAZFMZBCOQHAE-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749348
2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid
CID 103871049
2-[(5-fluoropyridine-2-carbonyl)-methylamino]butanoic acid
CID 104638217
2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid
CID 115507434
2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
CID 62811705
2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
CID 62809713
2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid
CID 107986601
2-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]butanoic acid
CID 80734197
2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid
CID 114608775
2,6-difluoro-N,4-dimethyl-N-propan-2-ylbenzamide
CID 174277483
3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid
CID 65100947
2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984247

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid?
The IUPAC name of 2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid (CID 65101524) is 2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid?
The canonical SMILES for 2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid is CCC(C(=O)O)N(C)C(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid?
The InChIKey is LNAZFMZBCOQHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-3-9(12(18)19)16(2)11(17)10-7(14)4-6(13)5-8(10)15/h4-5,9H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid?
2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid has a molecular weight of 275.23 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 65101524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).